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Density matrix averaged atomic natural orbital (ANO) basis sets for correlated molecular wave functions

II. Second row atoms


Generally contracted basis sets for second row atoms have been constructed using the Atomic Natural Orbital (ANO) approach, with modifications for allowing symmetry breaking and state averaging. The ANOs are constructed by averaging over several atomic states, positive and negative ions, and atoms in an external electric field. The contracted basis sets give virtually identical results as the corresponding uncontracted sets for the atomic properties, which they have been designed to reproduce. The design objective has been to describe the ionization potential, the electron affinity, and the polarizability as accurately as possible. The result is a set of well balanced basis sets for molecular calculations. The starting primitive sets are 17s12p5d4f for the second row atoms Na-Ar. Corresponding ANO basis sets for first row atoms have recently been published.

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Widmark, P., Persson, B.J. & Roos, B.O. Density matrix averaged atomic natural orbital (ANO) basis sets for correlated molecular wave functions. Theoret. Chim. Acta 79, 419–432 (1991).

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Key words

  • ANO
  • Correlated molecular wave functions
  • Second row atoms
  • Ionization potential
  • Electron affinity
  • Polarizability